2,2-dicyanoethenyl N,N-diethylcarbamodithioate

C9H11N3S2 — CID 13236873

IUPAC2,2-dicyanoethenyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC=C(C#N)C#N
InChIInChI=1S/C9H11N3S2/c1-3-12(4-2)9(13)14-7-8(5-10)6-11/h7H,3-4H2,1-2H3
InChIKeyAFAWRWWHLFEFKA-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.28
Rot. Bonds3

About 2,2-dicyanoethenyl N,N-diethylcarbamodithioate

2,2-dicyanoethenyl N,N-diethylcarbamodithioate (PubChem CID 13236873) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 2,2-dicyanoethenyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2,2-dicyanoethenyl N,N-diethylcarbamodithioate
PubChem CID13236873
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name2,2-dicyanoethenyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC=C(C#N)C#N
InChIInChI=1S/C9H11N3S2/c1-3-12(4-2)9(13)14-7-8(5-10)6-11/h7H,3-4H2,1-2H3
InChIKeyAFAWRWWHLFEFKA-UHFFFAOYSA-N
XLogP2.28
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887
3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile
CID 13497281
bis(diethylcarbamothioylsulfanyl)lead
CID 16685131
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] N,N-diethylcarbamodithioate
CID 98598396
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)
CID 174871842
[diethylcarbamothioylsulfanyl(iodo)bismuthanyl] N,N-diethylcarbamodithioate
CID 6329123
S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
CID 122489157
[(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate
CID 5385983
2-(2-methylpropylsulfanylmethylidene)propanedinitrile
CID 86138647
alumane;diethylcarbamodithioic acid
CID 174602064
3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyanoethenyl N,N-diethylcarbamodithioate?
The IUPAC name of 2,2-dicyanoethenyl N,N-diethylcarbamodithioate (CID 13236873) is 2,2-dicyanoethenyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2,2-dicyanoethenyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2,2-dicyanoethenyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC=C(C#N)C#N.
What is the InChIKey of 2,2-dicyanoethenyl N,N-diethylcarbamodithioate?
The InChIKey is AFAWRWWHLFEFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-3-12(4-2)9(13)14-7-8(5-10)6-11/h7H,3-4H2,1-2H3.
What are the key properties of 2,2-dicyanoethenyl N,N-diethylcarbamodithioate?
2,2-dicyanoethenyl N,N-diethylcarbamodithioate has a molecular weight of 225.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyanoethenyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 13236873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).